Re: [AMBER] Ordering of torsion definitions

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 4 Oct 2011 11:05:31 -0700

In general response to what Ross wrote, I worked on the dihedral
code in leap for a long time, and it is one of the most hairy
requirements I have ever worked with.

In addition to making explicit dihedrals override wild cards and
deciding when to add a term to a dihedral or replace what's already
there, one must use the series of parameter files that is loaded
such that the most recent one trumps the others.

The code was tested against the predecessor modules (prep/link/edit/parm).


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Received on Tue Oct 04 2011 - 11:30:03 PDT
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